3-[(3,4-dimethylphenyl)methyl]-9-methoxy-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 423734
• 分子式: C25H29N3O3S
• 平均质量: 451.58106
• 单一同位素质量: 451.1929628
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc(c(cc1)C)C)OC)C(=O)NCc1cscc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1cscc1)CCN(CC2)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C25H29N3O3S/c1-17-4-5-19(12-18(17)2)15-27-8-6-21-24(25(30)26-14-20-7-11-32-16-20)22(31-3)13-23(29)28(21)10-9-27/h4-5,7,11-13,16H,6,8-10,14-15H2,1-3H3,(H,26,30)
• InChIKey: BLNSNPBOKIHKKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,4-dimethylphenyl)methyl]-9-methoxy-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-[(3,4-dimethylphenyl)methyl]-9-methoxy-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(3,4-dimethylbenzyl)-9-methoxy-7-oxo-N-(3-thienylmethyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 15.06047
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6648094
• LogD (pH = 7.4): 2.3604968
• Log P: 2.8147142
• 摩尔折射率: 130.703 cm^3
• 极化性: 48.73405 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.88
• LOG S: -4.99
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 5